甲醇、甲胺和乙醇胺在Cu(110)表面的吸附的理论研究  

Theoretical Study on the Adsorption of Methanol, Methylamine and Monoethanolamine over Cu(110) Surface

作　　者：孟繁夫 张韶华 

机构地区：[1]深圳市福田区环保产业协会,广东深圳518048 [2]济南泰宏医药科技有限公司,山东济南250101

出　　处：《广东化工》2014年第21期74-75,73,共3页Guangdong Chemical Industry

摘　　要：运用密度泛函理论和周期性平板模型相结合的方法,采用GGA-PW9的机组,研究了甲醇、甲胺和乙醇胺在在Cu(110)表面的吸附行为。计算结果表明,无论是甲醇、甲胺和乙醇胺在Cu(110)表面吸附时均是以杂原子(O或N)端接近Cu表面,top位是最稳定的吸附位。The adsorption of the species（CH3OH, CH3NH2 and OHCH2CH2NH2） on Cu（110） surface has been investigated by the density functional theory（DFT）, self-consistent periodic and GGA-PW91. The calculated results showed that methanol, methylamine and ethanolamine were adsorbed through heteroatom（oxygen or nitrogen）, and top position was the most stable adsorption site.

关 键 词：甲醇 甲胺 乙醇胺 吸附 Cu(110)表面 

分 类 号：O641[理学—物理化学]